CID 451427

Chembl4300424

Structural Information

Molecular Formula
C41H32N6O17S4
SMILES
C1=CC(=CC=C1NC(=O)C2=CC(=CC(=C2)NC(=O)NC3=CC(=CC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)O)C(=O)NC5=CC=C(C=C5)S(=O)(=O)O)C(=O)NC6=CC=C(C=C6)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C41H32N6O17S4/c48-37(42-27-1-9-33(10-2-27)65(53,54)55)23-17-24(38(49)43-28-3-11-34(12-4-28)66(56,57)58)20-31(19-23)46-41(52)47-32-21-25(39(50)44-29-5-13-35(14-6-29)67(59,60)61)18-26(22-32)40(51)45-30-7-15-36(16-8-30)68(62,63)64/h1-22H,(H,42,48)(H,43,49)(H,44,50)(H,45,51)(H2,46,47,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)
InChIKey
XLJCHJYKCSKQLL-UHFFFAOYSA-N
Compound name
4-[[3-[[3,5-bis[(4-sulfophenyl)carbamoyl]phenyl]carbamoylamino]-5-[(4-sulfophenyl)carbamoyl]benzoyl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1008.0707 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.0780 289.4
[M+Na]+ 1031.0599 301.9
[M-H]- 1007.0634 298.4
[M+NH4]+ 1026.1045 297.1
[M+K]+ 1047.0339 288.9
[M+H-H2O]+ 991.06796 272.4
[M+HCOO]- 1053.0689 297.3
[M+CH3COO]- 1067.0846 299.2
[M+Na-2H]- 1029.0454 318.2
[M]+ 1008.0702 336.4
[M]- 1008.0712 336.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.